The hardness profile as a tool to detect spurious stationary points in the potential energy surface

The energy and hardness profile for a series of inter and intramolecular conformational changes at several levels of calculation were computed. The hardness profiles were found to be calculated as the difference between the vertical ionization potential and electron affinity. The hardness profile shows the correct number of stationary points independently of the basis set and methodology used. It was found that the hardness profiles can be used to check the reliability of the energy profiles for those chemical system

Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides

A linear M-O-M (M=metal, O=oxygen) cluster embedded in a Madelung field, and also including the quantum effects of the neighboring ions, is used to represent the alkaline-earth oxides. For this model an ab initio wave function is constructed as a linear combination of Slater determinants written in an atomic orbital basis set, i.e., a valence-bond wave function. Each valence-bond determinant (or group of determinants) corresponds to a resonating valence-bond structure. We have obtained ab initio valence-bond cluster-model wave functions for the electronic ground state and the excited states involved in the optical-gap transitions. Numerical results are reasonably close to the experimental values. Moreover, the model contains the ionic model as a limiting case and can be readily extended and improved.

Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach

The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.

Gap probabilities for the cardinal sine

We study the zero set of random analytic functions generated by a sum of the cardinal sine functions which form an orthogonal basis for the Paley-Wiener space. As a model case, we consider real-valued Gaussian coefficients. It is shown that the asymptotic probability that there is no zero in a bounded interval decays exponentially as a function of the length.

Joint array combining and MLSE for single-user receivers in multipath Gaussian multiuser channels

The well-known structure of an array combiner along with a maximum likelihood sequence estimator (MLSE) receiveris the basis for the derivation of a space-time processor presentinggood properties in terms of co-channel and intersymbol interferencerejection. The use of spatial diversity at the receiver front-endtogether with a scalar MLSE implies a joint design of the spatialcombiner and the impulse response for the sequence detector. Thisis faced using the MMSE criterion under the constraint that thedesired user signal power is not cancelled, yielding an impulse responsefor the sequence detector that is matched to the channel andcombiner response. The procedure maximizes the signal-to-noiseratio at the input of the detector and exhibits excellent performancein realistic multipath channels.

A Methodology to measure shareholder value orientation and shareholder value creation aimed at providing a research basis to investigate the link between both magnitudes

Does shareholder value orientation lead to shareholder value creation? This article proposes methods to quantify both, shareholder value orientation and shareholder value creation. Through the application of these models it is possible to quantify both dimensions and examine statistically in how far shareholder value orientation explains shareholder value creation. The scoring model developed in this paper allows quantifying the orientation of managers towards the objective to maximize wealth of shareholders. The method evaluates information that comes from the companies and scores the value orientation in a scale from 0 to 10 points. Analytically the variable value orientation is operationalized expressing it as the general attitude of managers toward the objective of value creation, investment policy and behavior, flexibility and further eight value drivers. The value creation model works with market data such as stock prices and dividend payments. Both methods where applied to a sample of 38 blue chip companies: 32 firms belonged to the share index IBEX 35 on July 1st, 1999, one company represents the “new economy” listed in the Spanish New Market as per July 1st, 2001, and 5 European multinational groups formed part of the EuroStoxx 50 index also on July 1st, 2001. The research period comprised the financial years 1998, 1999, and 2000. A regression analysis showed that between 15.9% and 23.4% of shareholder value creation can be explained by shareholder value orientation.

On the set of subrings wich are directed unions of Artinian subrings

The paper contributes to the investigation of zero-dimensional rings which can be written as a directed union of Artinian subrings. We give conditions on DU(R) in order to be nonempty.

A marxian model of the breakdown of capitalism

This paper sets out a Marxian model that is based on the one by Stephen Marglin with one sector and continuous substitution. It is extended by adding technical progress and land as a factor of production. It is then shown that capital accumulation causes the preconditions for the breakdown of capitalism to emerge; that is, it causes the organic composition of capital to rise, the rate of profit to fall and the rate of exploitation to rise. A compressed history of the idea of the breakdown of capitalism is then set out and an explanation is given as to how the model relates to this and how it may serve as the basis for further research.

Two algorithms to find a power integral basis

"Vegeu el resum a l'inici del fitxer adjunt."

Testing of stair climbing point-of-choice prompts in Barcelona at an outdoor set of stairs and scalators on the Montjuïc site

Regular stair climbing has well-documented health dividends, such as increased fitness and strength, weight loss and reduced body fat, improved lipid profiles and reduced risk of osteoporosis. The general absence of barriers to participation makes stair climbing an ideal physical activity (PA) for health promotion. Studies in the US and the UK have consistently shown that interventions to increase the accumulation of lifestyle PA by climbing stairs rather than using the escalators are effective. However, there are no previous in Catalonia. This project tested one message for their ability to prompt travelers on the Montjuïc site to choose the stairs rather than the escalator when climbing up the Monjuïc hill. One standard message, " Take the stairs! 7 minutes of stair climbing a day protects your heart" provided a comparison with previous research done in the UK. Translated into Catalan and Spanish, it was presented on a poster positioned at the point of choice between the stairs and the escalator. The study used a quasi-experimental, interrupted time series design. Travelers, during several and specific hours on two days of the week, were coded for stair or escalator use, gender, age, ethnic status, presence of accompanying children or bags by one observer. Overall, the intervention resulted in a 81% increase in stair climbing. In the follow-up period without messages, stair climbing dropped out to baseline levels. This preliminary study showed a significant effect on stair use. However, caution is needed since results are based on a small sample and, only a low percentage of the sample took the stairs at baseline or the intervention phase . Future research on stair use in Catalonia should focus on using bigger samples, different sites (metro stations, airports, shopping centers, etc) , different messages and techniques to promote stair climbing.

Renormalization and α-limit set for expanding Lorenz maps

We establish a one-to-one correspondence between the renormalizations and proper totally invariant closed sets (i.e., α-limit sets) of expanding Lorenz map, which enable us to distinguish periodic and non-periodic renormalizations. We describe the minimal renormalization by constructing the minimal totally invariant closed set, so that we can define the renormalization operator. Using consecutive renormalizations, we obtain complete topological characteriza- tion of α-limit sets and nonwandering set decomposition. For piecewise linear Lorenz map with slopes ≥ 1, we show that each renormalization is periodic and every proper α-limit set is countable.

Freedom of choice as control over outcomes

As interactions between individuals are introduced into the freedom of choice literature by the mean of game forms, new issues appear. In particular, in this paper it is argued that individuals face uncertainty with respect to outcomes as they lose the control they implicitely exert over options in the opportunity set framework. A criterion is proposed as to compare alternative game forms in terms of the control they offer to individuals. The CardMin criterion suggests that any game form should be judged on the basis of the strategy offering the lowest number of pairwise different outcomes. An axiomatic characterization is provided in the case of two individuals.

A general construction of internal sheaves in algebraic set theory

We present a solution to the problem of defining a counterpart in Algebraic Set Theory of the construction of internal sheaves in Topos Theory. Our approach is general in that we consider sheaves as determined by Lawvere-Tierney coverages, rather than by Grothen-dieck coverages, and assume only a weakening of the axioms for small maps originally introduced by Joyal and Moerdijk, thus subsuming the existing topos-theoretic results.

Avaluació de set materials representatius del programa didàctic aplicat a les Escoles Bressol Municipals de Mataró dins del projecte de formació del professorat 2006/07

ii. Desprès de finalitzar el primer any d’aplicació del projecte “La música a les Escoles Bressol Municipals de Mataró”, s’inicia la present recerca, en la que participen tots els grups que formen part del projecte, amb l’objectiu de valorar-ho i veure’n la continuïtat. Es detecta que els materials emprats en la proposta didàctica són l’element que ha esdevingut més exitós fins al moment. Definint-ne una mostra de set materials, es procedeix a determinar l’ús que les educadores els atorguen en relació a la proposta didàctica i a avaluar-los